CID 6383665

Maesaquinone

Structural Information

Molecular Formula
C26H42O4
SMILES
CCCC/C=C/CCCCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)O)C)O
InChI
InChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(29)23(27)21(2)24(28)26(22)30/h6-7,27,30H,3-5,8-20H2,1-2H3/b7-6+
InChIKey
UEFNZITZGVWLFK-VOTSOKGWSA-N
Compound name
2,5-dihydroxy-3-methyl-6-[(E)-nonadec-14-enyl]cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

8
Patents

418.30832 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.31560 208.3
[M+Na]+ 441.29754 211.7
[M-H]- 417.30104 207.2
[M+NH4]+ 436.34214 218.2
[M+K]+ 457.27148 204.8
[M+H-H2O]+ 401.30558 200.6
[M+HCOO]- 463.30652 223.9
[M+CH3COO]- 477.32217 228.7
[M+Na-2H]- 439.28299 202.4
[M]+ 418.30777 214.7
[M]- 418.30887 214.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe